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BDBM557643

E3L026390
Internal ID: BDB026390
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026390/BDB026390.sdf
Basic Properties
Compound ID
E3L026390
Internal ID
BDB026390
Molecular formula
C14H13BrN2O4
Molecular weight
353.172000
Exact mass
352.005869
XLogP
1.7476
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
IKMIKJDOOONTCZ-WDEREUQCSA-N
SMILES
O=C1CC[C@H](N2C[C@H](c3ccc(Br)cc3)OC2=O)C(=O)N1
Aliases
BDBM557643 (preferred) (S)-3-((S)-5-(4-Bromophenyl)-2-oxooxazolidin-3-yl)piperidine-2,6-dione (source_name) BDBM557643 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557643 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557643 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557643 Open - 10.7270/Q23T9MFH
PubChem CID138496409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2C[C@H](c3ccc(Br)cc3)OC2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026390/BDB026390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026390/BDB026390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026390/BDB026390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026390/BDB026390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026390/BDB026390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557643 IC50 55000 nM Low DOI: 10.7270/Q23T9MFH 2 source records